(2S,3S)-2-(4-hydroxy-3-methoxyphenyl)-4-[(4-hydroxy-3-methoxyphenyl)methylidene]-N,1-bis[2-(4-hydroxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxamide

C36H36N2O8 — CID 162888059

IUPAC(2S,3S)-2-(4-hydroxy-3-methoxyphenyl)-4-[(4-hydroxy-3-methoxyphenyl)methylidene]-N,1-bis[2-(4-hydroxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxamide
SMILESCOc1cc(C=C2C(=O)N(CCc3ccc(O)cc3)[C@H](c3ccc(O)c(OC)c3)[C@H]2C(=O)NCCc2ccc(O)cc2)ccc1O
InChIInChI=1S/C36H36N2O8/c1-45-31-20-24(7-13-29(31)41)19-28-33(35(43)37-17-15-22-3-9-26(39)10-4-22)34(25-8-14-30(42)32(21-25)46-2)38(36(28)44)18-16-23-5-11-27(40)12-6-23/h3-14,19-21,33-34,39-42H,15-18H2,1-2H3,(H,37,43)/t33-,34+/m0/s1
InChIKeyVNFIQMCRAYEPSY-SZAHLOSFSA-N
MW624.69 g/mol
LogP4.71
Rot. Bonds11

About (2S,3S)-2-(4-hydroxy-3-methoxyphenyl)-4-[(4-hydroxy-3-methoxyphenyl)methylidene]-N,1-bis[2-(4-hydroxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxamide

(2S,3S)-2-(4-hydroxy-3-methoxyphenyl)-4-[(4-hydroxy-3-methoxyphenyl)methylidene]-N,1-bis[2-(4-hydroxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxamide (PubChem CID 162888059) has the molecular formula C36H36N2O8 and a molecular weight of 624.69 g/mol. Its IUPAC name is (2S,3S)-2-(4-hydroxy-3-methoxyphenyl)-4-[(4-hydroxy-3-methoxyphenyl)methylidene]-N,1-bis[2-(4-hydroxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(2S,3S)-2-(4-hydroxy-3-methoxyphenyl)-4-[(4-hydroxy-3-methoxyphenyl)methylidene]-N,1-bis[2-(4-hydroxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxamide
PubChem CID162888059
Molecular FormulaC36H36N2O8
Molecular Weight624.69 g/mol
Exact Mass624.25
IUPAC Name(2S,3S)-2-(4-hydroxy-3-methoxyphenyl)-4-[(4-hydroxy-3-methoxyphenyl)methylidene]-N,1-bis[2-(4-hydroxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxamide
SMILESCOc1cc(C=C2C(=O)N(CCc3ccc(O)cc3)[C@H](c3ccc(O)c(OC)c3)[C@H]2C(=O)NCCc2ccc(O)cc2)ccc1O
InChIInChI=1S/C36H36N2O8/c1-45-31-20-24(7-13-29(31)41)19-28-33(35(43)37-17-15-22-3-9-26(39)10-4-22)34(25-8-14-30(42)32(21-25)46-2)38(36(28)44)18-16-23-5-11-27(40)12-6-23/h3-14,19-21,33-34,39-42H,15-18H2,1-2H3,(H,37,43)/t33-,34+/m0/s1
InChIKeyVNFIQMCRAYEPSY-SZAHLOSFSA-N
XLogP4.71
TPSA148.79 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500624.69
LogP ≤ 54.71
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-(4-hydroxy-3-methoxyphenyl)-4-[(4-hydroxy-3-methoxyphenyl)methylidene]-N,1-bis[2-(4-hydroxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of (2S,3S)-2-(4-hydroxy-3-methoxyphenyl)-4-[(4-hydroxy-3-methoxyphenyl)methylidene]-N,1-bis[2-(4-hydroxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxamide (CID 162888059) is (2S,3S)-2-(4-hydroxy-3-methoxyphenyl)-4-[(4-hydroxy-3-methoxyphenyl)methylidene]-N,1-bis[2-(4-hydroxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for (2S,3S)-2-(4-hydroxy-3-methoxyphenyl)-4-[(4-hydroxy-3-methoxyphenyl)methylidene]-N,1-bis[2-(4-hydroxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for (2S,3S)-2-(4-hydroxy-3-methoxyphenyl)-4-[(4-hydroxy-3-methoxyphenyl)methylidene]-N,1-bis[2-(4-hydroxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxamide is COc1cc(C=C2C(=O)N(CCc3ccc(O)cc3)[C@H](c3ccc(O)c(OC)c3)[C@H]2C(=O)NCCc2ccc(O)cc2)ccc1O.
What is the InChIKey of (2S,3S)-2-(4-hydroxy-3-methoxyphenyl)-4-[(4-hydroxy-3-methoxyphenyl)methylidene]-N,1-bis[2-(4-hydroxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxamide?
The InChIKey is VNFIQMCRAYEPSY-SZAHLOSFSA-N. The full InChI is InChI=1S/C36H36N2O8/c1-45-31-20-24(7-13-29(31)41)19-28-33(35(43)37-17-15-22-3-9-26(39)10-4-22)34(25-8-14-30(42)32(21-25)46-2)38(36(28)44)18-16-23-5-11-27(40)12-6-23/h3-14,19-21,33-34,39-42H,15-18H2,1-2H3,(H,37,43)/t33-,34+/m0/s1.
What are the key properties of (2S,3S)-2-(4-hydroxy-3-methoxyphenyl)-4-[(4-hydroxy-3-methoxyphenyl)methylidene]-N,1-bis[2-(4-hydroxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxamide?
(2S,3S)-2-(4-hydroxy-3-methoxyphenyl)-4-[(4-hydroxy-3-methoxyphenyl)methylidene]-N,1-bis[2-(4-hydroxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxamide has a molecular weight of 624.69 g/mol, XLogP of 4.71, 11 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-(4-hydroxy-3-methoxyphenyl)-4-[(4-hydroxy-3-methoxyphenyl)methylidene]-N,1-bis[2-(4-hydroxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 162888059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).